{"id":"https://openalex.org/W4409652096","doi":"https://doi.org/10.1093/bib/bbaf185","title":"Self-awareness of retrosynthesis via chemically inspired contrastive learning for reinforced molecule generation","display_name":"Self-awareness of retrosynthesis via chemically inspired contrastive learning for reinforced molecule generation","publication_year":2025,"publication_date":"2025-03-01","ids":{"openalex":"https://openalex.org/W4409652096","doi":"https://doi.org/10.1093/bib/bbaf185","pmid":"https://pubmed.ncbi.nlm.nih.gov/40254835"},"language":"en","primary_location":{"id":"doi:10.1093/bib/bbaf185","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbaf185","pdf_url":"https://academic.oup.com/bib/article-pdf/26/2/bbaf185/62958311/bbaf185.pdf","source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://academic.oup.com/bib/article-pdf/26/2/bbaf185/62958311/bbaf185.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5029224834","display_name":"Yi Zhang","orcid":"https://orcid.org/0000-0002-6195-2617"},"institutions":[{"id":"https://openalex.org/I90610280","display_name":"South China University of Technology","ror":"https://ror.org/0530pts50","country_code":"CN","type":"education","lineage":["https://openalex.org/I90610280"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yi Zhang","raw_affiliation_strings":["Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology , No. 382 Waihuan East Road, Higher Education Mega Center, Guangzhou 510006 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology , No. 382 Waihuan East Road, Higher Education Mega Center, Guangzhou 510006 ,","institution_ids":["https://openalex.org/I90610280"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081855277","display_name":"Jindi Huang","orcid":null},"institutions":[{"id":"https://openalex.org/I90610280","display_name":"South China University of Technology","ror":"https://ror.org/0530pts50","country_code":"CN","type":"education","lineage":["https://openalex.org/I90610280"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jindi Huang","raw_affiliation_strings":["Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology , No. 382 Waihuan East Road, Higher Education Mega Center, Guangzhou 510006 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology , No. 382 Waihuan East Road, Higher Education Mega Center, Guangzhou 510006 ,","institution_ids":["https://openalex.org/I90610280"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083202487","display_name":"Xinze Li","orcid":"https://orcid.org/0009-0005-0035-6802"},"institutions":[{"id":"https://openalex.org/I90610280","display_name":"South China University of Technology","ror":"https://ror.org/0530pts50","country_code":"CN","type":"education","lineage":["https://openalex.org/I90610280"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xinze Li","raw_affiliation_strings":["Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology , No. 382 Waihuan East Road, Higher Education Mega Center, Guangzhou 510006 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology , No. 382 Waihuan East Road, Higher Education Mega Center, Guangzhou 510006 ,","institution_ids":["https://openalex.org/I90610280"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044309642","display_name":"Wenqi Sun","orcid":"https://orcid.org/0000-0003-2230-4219"},"institutions":[{"id":"https://openalex.org/I149137203","display_name":"Guiyang Medical University","ror":"https://ror.org/035y7a716","country_code":"CN","type":"education","lineage":["https://openalex.org/I149137203"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wenqi Sun","raw_affiliation_strings":["Guizhou Provincial Engineering Technology Research Center for Chemical Drug R&D, College of Pharmacy, Guizhou Medical University , No. 6 Ankang Avenue, Guian New District, Guiyang 561113 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guizhou Provincial Engineering Technology Research Center for Chemical Drug R&D, College of Pharmacy, Guizhou Medical University , No. 6 Ankang Avenue, Guian New District, Guiyang 561113 ,","institution_ids":["https://openalex.org/I149137203"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109706271","display_name":"Nana Zhang","orcid":null},"institutions":[{"id":"https://openalex.org/I149137203","display_name":"Guiyang Medical University","ror":"https://ror.org/035y7a716","country_code":"CN","type":"education","lineage":["https://openalex.org/I149137203"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Nana Zhang","raw_affiliation_strings":["Guizhou Provincial Engineering Technology Research Center for Chemical Drug R&D, College of Pharmacy, Guizhou Medical University , No. 6 Ankang Avenue, Guian New District, Guiyang 561113 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guizhou Provincial Engineering Technology Research Center for Chemical Drug R&D, College of Pharmacy, Guizhou Medical University , No. 6 Ankang Avenue, Guian New District, Guiyang 561113 ,","institution_ids":["https://openalex.org/I149137203"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100723280","display_name":"Jiquan Zhang","orcid":"https://orcid.org/0000-0002-8034-7551"},"institutions":[{"id":"https://openalex.org/I149137203","display_name":"Guiyang Medical University","ror":"https://ror.org/035y7a716","country_code":"CN","type":"education","lineage":["https://openalex.org/I149137203"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiquan Zhang","raw_affiliation_strings":["Guizhou Provincial Engineering Technology Research Center for Chemical Drug R&D, College of Pharmacy, Guizhou Medical University , No. 6 Ankang Avenue, Guian New District, Guiyang 561113 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guizhou Provincial Engineering Technology Research Center for Chemical Drug R&D, College of Pharmacy, Guizhou Medical University , No. 6 Ankang Avenue, Guian New District, Guiyang 561113 ,","institution_ids":["https://openalex.org/I149137203"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111170818","display_name":"Tiegen Chen","orcid":null},"institutions":[{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tiegen Chen","raw_affiliation_strings":["Zhongshan Institute for Drug Discovery, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Zhongshan Life Science Park, No. 10 Heqing Road, Tsui Hang New District, Zhongshan 528400 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Zhongshan Institute for Drug Discovery, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Zhongshan Life Science Park, No. 10 Heqing Road, Tsui Hang New District, Zhongshan 528400 ,","institution_ids":["https://openalex.org/I4210112820"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100398640","display_name":"Ling Wang","orcid":"https://orcid.org/0000-0001-5116-7749"},"institutions":[{"id":"https://openalex.org/I90610280","display_name":"South China University of Technology","ror":"https://ror.org/0530pts50","country_code":"CN","type":"education","lineage":["https://openalex.org/I90610280"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ling Wang","raw_affiliation_strings":["Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology , No. 382 Waihuan East Road, Higher Education Mega Center, Guangzhou 510006 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangdong Provincial Key Laboratory of Fermentation and Enzyme Engineering, Joint International Research Laboratory of Synthetic Biology and Medicine, Guangdong Provincial Engineering and Technology Research Center of Biopharmaceuticals, School of Biology and Biological Engineering, South China University of Technology , No. 382 Waihuan East Road, Higher Education Mega Center, Guangzhou 510006 ,","institution_ids":["https://openalex.org/I90610280"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5029224834"],"corresponding_institution_ids":["https://openalex.org/I90610280"],"apc_list":{"value":4011,"currency":"USD","value_usd":4011},"apc_paid":{"value":4011,"currency":"USD","value_usd":4011},"fwci":2.3804,"has_fulltext":true,"cited_by_count":2,"citation_normalized_percentile":{"value":0.88868781,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"26","issue":"2","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9983999729156494,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9983999729156494,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9973999857902527,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.972000002861023,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7254878282546997},{"id":"https://openalex.org/keywords/reinforcement-learning","display_name":"Reinforcement learning","score":0.6443387269973755},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.532630980014801},{"id":"https://openalex.org/keywords/retrosynthetic-analysis","display_name":"Retrosynthetic analysis","score":0.4644712507724762},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.4311680197715759},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.4170233905315399},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2339617908000946}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7254878282546997},{"id":"https://openalex.org/C97541855","wikidata":"https://www.wikidata.org/wiki/Q830687","display_name":"Reinforcement learning","level":2,"score":0.6443387269973755},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.532630980014801},{"id":"https://openalex.org/C42437451","wikidata":"https://www.wikidata.org/wiki/Q902227","display_name":"Retrosynthetic analysis","level":3,"score":0.4644712507724762},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.4311680197715759},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.4170233905315399},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2339617908000946},{"id":"https://openalex.org/C35753019","wikidata":"https://www.wikidata.org/wiki/Q644785","display_name":"Total synthesis","level":2,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1093/bib/bbaf185","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbaf185","pdf_url":"https://academic.oup.com/bib/article-pdf/26/2/bbaf185/62958311/bbaf185.pdf","source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:40254835","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40254835","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in bioinformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:12009711","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12009711","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Brief Bioinform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1093/bib/bbaf185","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbaf185","pdf_url":"https://academic.oup.com/bib/article-pdf/26/2/bbaf185/62958311/bbaf185.pdf","source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.6000000238418579,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G1164635587","display_name":null,"funder_award_id":"2023B1515020042","funder_id":"https://openalex.org/F4320321921","funder_display_name":"Natural Science Foundation of Guangdong Province"},{"id":"https://openalex.org/G1674672033","display_name":null,"funder_award_id":"81973241","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G726255176","display_name":null,"funder_award_id":"2020A1515010548","funder_id":"https://openalex.org/F4320321921","funder_display_name":"Natural Science Foundation of Guangdong Province"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321921","display_name":"Natural Science Foundation of Guangdong Province","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4409652096.pdf","grobid_xml":"https://content.openalex.org/works/W4409652096.grobid-xml"},"referenced_works_count":51,"referenced_works":["https://openalex.org/W1583837637","https://openalex.org/W1977880285","https://openalex.org/W2043509228","https://openalex.org/W2176758925","https://openalex.org/W2529996553","https://openalex.org/W2607662938","https://openalex.org/W2618625858","https://openalex.org/W2752843037","https://openalex.org/W2753921001","https://openalex.org/W2773987374","https://openalex.org/W2883583109","https://openalex.org/W2962764565","https://openalex.org/W2963521729","https://openalex.org/W2963609389","https://openalex.org/W2971690404","https://openalex.org/W2999044305","https://openalex.org/W3022061250","https://openalex.org/W3022153309","https://openalex.org/W3036167779","https://openalex.org/W3036224891","https://openalex.org/W3088265803","https://openalex.org/W3094771832","https://openalex.org/W3096831136","https://openalex.org/W3100751385","https://openalex.org/W3104956673","https://openalex.org/W3111168552","https://openalex.org/W3112858573","https://openalex.org/W3156428263","https://openalex.org/W3163970098","https://openalex.org/W3177828909","https://openalex.org/W3181403764","https://openalex.org/W3195415198","https://openalex.org/W3203630539","https://openalex.org/W3205976514","https://openalex.org/W4200150297","https://openalex.org/W4221151574","https://openalex.org/W4280602833","https://openalex.org/W4287550254","https://openalex.org/W4294068600","https://openalex.org/W4309770473","https://openalex.org/W4311584330","https://openalex.org/W4388423838","https://openalex.org/W4391602018","https://openalex.org/W4396721167","https://openalex.org/W6744596635","https://openalex.org/W6751455638","https://openalex.org/W6764314416","https://openalex.org/W6779823529","https://openalex.org/W6779997284","https://openalex.org/W6785607766","https://openalex.org/W6801696791"],"related_works":["https://openalex.org/W2731899572","https://openalex.org/W3215138031","https://openalex.org/W3009238340","https://openalex.org/W4360585206","https://openalex.org/W4321369474","https://openalex.org/W4285208911","https://openalex.org/W3082895349","https://openalex.org/W4213079790","https://openalex.org/W2248239756","https://openalex.org/W3086377361"],"abstract_inverted_index":{"The":[0],"recent":[1],"progress":[2],"of":[3,17,35,41,45,75],"deep":[4,63],"generative":[5],"models":[6],"in":[7,66,103,124,159],"modeling":[8],"complex":[9],"real-world":[10],"data":[11],"distributions":[12],"has":[13],"enabled":[14],"the":[15,33,39,42,60,73,88,136],"generation":[16,56,89],"novel":[18,54,117],"compounds":[19],"with":[20,78,127],"potential":[21],"therapeutic":[22,101],"applications":[23],"for":[24],"various":[25],"diseases.":[26],"However,":[27],"most":[28],"studies":[29],"fail":[30],"to":[31,58,71,95],"optimize":[32,72],"properties":[34,74],"generated":[36,138],"molecules":[37,76,126,137],"from":[38],"perspective":[40],"intrinsic":[43],"nature":[44],"chemical":[46],"reactions.":[47],"In":[48],"this":[49],"work,":[50],"we":[51],"propose":[52],"a":[53,79],"molecule":[55],"model":[57,90,111,142],"overcome":[59],"limitation":[61],"by":[62,91,139],"reinforcement":[64],"learning,":[65],"which":[67],"an":[68],"agent":[69],"learns":[70],"initialized":[77],"chemically":[80],"inspired":[81],"contrastive":[82],"pretrained":[83],"model.":[84],"We":[85],"finally":[86],"assess":[87],"evaluating":[92],"its":[93],"ability":[94],"generate":[96,113],"inhibitors":[97],"against":[98,131,147],"two":[99],"prominent":[100],"targets":[102,158],"cancer":[104],"treatment.":[105],"Experimental":[106],"results":[107],"show":[108,143],"that":[109],"our":[110,140],"could":[112],"100%":[114],"valid":[115],"and":[116,119,150,153],"structures":[118],"also":[120],"exhibits":[121],"superior":[122],"performance":[123],"generating":[125],"fewer":[128],"structural":[129],"alerts":[130],"several":[132],"baselines.":[133],"More":[134],"importantly,":[135],"proposed":[141],"potent":[144],"biological":[145],"activities":[146],"ataxia":[148],"telangiectasia":[149],"Rad3-related":[151],"(ATR)":[152],"cyclin-dependent":[154],"kinase":[155],"9":[156],"(CDK9)":[157],"wet-lab":[160],"experiments.":[161]},"counts_by_year":[{"year":2026,"cited_by_count":2}],"updated_date":"2026-05-21T09:19:25.381259","created_date":"2025-10-10T00:00:00"}